2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile

C7H5BrClNS — CID 102843700

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
SMILESCc1sc(C(Cl)C#N)cc1Br
InChIInChI=1S/C7H5BrClNS/c1-4-5(8)2-7(11-4)6(9)3-10/h2,6H,1H3
InChIKeyFYYXLIDNEHWXCB-UHFFFAOYSA-N
MW250.55 g/mol
LogP3.62
Rot. Bonds1

About 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile (PubChem CID 102843700) has the molecular formula C7H5BrClNS and a molecular weight of 250.55 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
PubChem CID102843700
Molecular FormulaC7H5BrClNS
Molecular Weight250.55 g/mol
Exact Mass248.90
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
SMILESCc1sc(C(Cl)C#N)cc1Br
InChIInChI=1S/C7H5BrClNS/c1-4-5(8)2-7(11-4)6(9)3-10/h2,6H,1H3
InChIKeyFYYXLIDNEHWXCB-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
CID 102843698
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
CID 102845241
2-(4-bromo-5-methylthiophen-2-yl)-2-trimethylsilyloxyacetonitrile
CID 102842223
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
CID 102840088
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile (CID 102843700) is 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile is Cc1sc(C(Cl)C#N)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile?
The InChIKey is FYYXLIDNEHWXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNS/c1-4-5(8)2-7(11-4)6(9)3-10/h2,6H,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile has a molecular weight of 250.55 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile is sourced from PubChem (CID 102843700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).